Basic Information
Formula
CaZnSn
MP-ID
mp-31160
Elements
3
Sites
6
Density
5.2440
g/cm³
Volume
141.99
ų
Cell a
4.6514
Å
Cell b
4.6514
Å
Cell c
7.5779
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.07 | 4.0283 | 21.1 | (1,0,-1,0) |
| 23.48 | 3.7889 | 31.7 | (0,0,0,2) |
| 25.04 | 3.5569 | 44.2 | (1,0,-1,1) |
| 32.44 | 2.7599 | 90.7 | (1,0,-1,2) |
| 38.72 | 2.3257 | 100.0 | (2,-1,-1,0) |
| 42.23 | 2.1400 | 48.7 | (1,0,-1,3) |
| 45.01 | 2.0141 | 3.7 | (2,0,-2,0) |
| 45.78 | 1.9821 | 34.5 | (2,-1,-1,2) |
| 46.66 | 1.9465 | 8.8 | (2,0,-2,1) |
| 48.02 | 1.8945 | 5.6 | (0,0,0,4) |
| 51.38 | 1.7785 | 23.9 | (2,0,-2,2) |
| 58.62 | 1.5748 | 18.6 | (2,0,-2,3) |
| 60.84 | 1.5225 | 3.2 | (3,-1,-2,0) |
| 62.19 | 1.4927 | 2.7 | (1,2,-3,1) |
| 62.19 | 1.4927 | 5.3 | (3,-1,-2,1) |
| 63.32 | 1.4688 | 14.7 | (2,-1,-1,4) |
| 65.84 | 1.4185 | 21.0 | (1,0,-1,5) |
| 66.14 | 1.4127 | 21.9 | (3,-1,-2,2) |
| 70.08 | 1.3428 | 17.0 | (3,0,-3,0) |
| 72.49 | 1.3040 | 13.4 | (2,1,-3,3) |
| 72.49 | 1.3040 | 6.7 | (3,-1,-2,3) |
| 75.05 | 1.2656 | 8.5 | (3,0,-3,2) |
| 79.08 | 1.2110 | 12.7 | (2,0,-2,5) |
| 79.54 | 1.2051 | 1.2 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-0.51681
eV/atom
Energy/atom
-2.94178
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1495
eV/atom
Volume/atom
23.66
ų
c/a Ratio
1.6292
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
46.540
GPa
GVRH
37.248
GPa
Young's Modulus E
88.211
GPa
Poisson Ratio ν
0.184
Pugh Ratio K/G
1.249
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.183
Lame λ
21.708
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2681
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.564%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4000
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.263
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31160
Reference Citation
The crystal structure and related material properties of CaZnSn were obtained from the Materials Project database (MP-ID: mp-31160, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65142663
_cell_length_b 4.65142673
_cell_length_c 7.57786106
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999935
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnSn
_chemical_formula_sum 'Ca2 Zn2 Sn2'
_cell_volume 141.98734294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.24486757 1.0
Ca Ca1 1 0.00000000 0.00000000 0.74486757 1.0
Zn Zn2 1 0.33333300 0.66666700 0.05650850 1.0
Zn Zn3 1 0.66666700 0.33333300 0.55650850 1.0
Sn Sn4 1 0.33333300 0.66666700 0.46442493 1.0
Sn Sn5 1 0.66666700 0.33333300 0.96442493 1.0
